3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.3763 -0.5536 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7614 -1.1423 -0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8927 0.4064 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -1.2969 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8913 -0.2909 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4433 0.7350 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -1.3821 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4524 -1.8445 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3447 0.8007 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 1.9280 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 0.8180 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 1.0709 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 2.1129 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 0.1922 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7460 -1.5540 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5979 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -0.8228 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0937 -2.3438 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 -2.2673 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0209 -0.7928 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -1.6121 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -2.9331 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 0.4185 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 1.0188 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 2.8107 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 0.5566 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 1.9026 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 0.3396 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 0.6939 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 2.1582 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 0.8939 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6799 2.6871 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 2.7228 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2224 0.5037 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 1.0416 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -0.6087 -2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -1.8723 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 -1.3708 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3904 -2.3888 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-ene
4.2 InChI
InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
4.3 InChIKey
CQUAYTJDLQBXCQ-NHYWBVRUSA-N
4.4 Canonical SMILES
CC1(CCC=C2C13CCC(C3)C2(C)C)C
4.5 Isomeric SMILES
CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
